ChemSpider 2D Image | 2,6-Dichloro-4-methylbenzaldehyde | C8H6Cl2O

2,6-Dichloro-4-methylbenzaldehyde

  • Molecular FormulaC8H6Cl2O
  • Average mass189.039 Da
  • Monoisotopic mass187.979568 Da
  • ChemSpider ID14601530

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

116070-31-6 [RN]
2,6-Dichlor-4-methylbenzaldehyd [German] [ACD/IUPAC Name]
2,6-Dichloro-4-methylbenzaldehyde [ACD/IUPAC Name]
2,6-Dichloro-4-méthylbenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 2,6-dichloro-4-methyl- [ACD/Index Name]
[116070-31-6] [RN]
1-isocyanato-3,5-dimethyl-benzene
1-Isocyanato-3,5-dimethylbenzene [ACD/IUPAC Name]
2,6-dichloro-4-methyl-benzaldehyde
2,6-Dichloro-p-tolualdehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 267.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.6±3.0 kJ/mol
    Flash Point: 110.9±26.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 47.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 258.06
    ACD/KOC (pH 5.5): 1853.16
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 258.06
    ACD/KOC (pH 7.4): 1853.16
    Polar Surface Area: 17 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 141.3±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00797  (Modified Grain method)
    Subcooled liquid VP: 0.0153 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  46.52
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.61 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.14E-006  atm-m3/mole
   Group Method:   2.18E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.261E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -3.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6320
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3157  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6314
   Biowin6 (MITI Non-Linear Model):   0.4803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4085
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.04 Pa (0.0153 mm Hg)
  Log Koa (Koawin est  ): 7.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-006 
       Octanol/air (Koa) model:  2.62E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.31E-005 
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  0.000209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8435 E-12 cm3/molecule-sec
      Half-Life =     0.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.193 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.54E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.6
      Log Koc:  2.160 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.031 (BCF = 107.4)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      38.33  hours   (1.597 days)
    Half-Life from Model Lake :      533.4  hours   (22.23 days)

 Removal In Wastewater Treatment:
    Total removal:              15.17  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.95  percent
    Total to Air:                1.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.61            14.4         1000       
   Water     16.7            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  1.36            8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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